[7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-(4-tert-butylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C37H49N5O5 — CID 20731314

IUPAC[7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-(4-tert-butylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C=C(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C37H49N5O5/c1-22(2)19-25-20-23(3)21-27(37(7,8)9)30(25)46-34(43)28-29(38-10)33(47-35(44)41-15-17-45-18-16-41)42-32(28)39-31(40-42)24-11-13-26(14-12-24)36(4,5)6/h11-14,19,23,25,27,30H,15-18,20-21H2,1-9H3,(H,39,40)
InChIKeyQIFLVXRMUSIRKY-UHFFFAOYSA-N
MW643.83 g/mol
LogP8.21
Rot. Bonds5

About [7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-(4-tert-butylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

[7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-(4-tert-butylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 20731314) has the molecular formula C37H49N5O5 and a molecular weight of 643.83 g/mol. Its IUPAC name is [7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-(4-tert-butylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-(4-tert-butylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
PubChem CID20731314
Molecular FormulaC37H49N5O5
Molecular Weight643.83 g/mol
Exact Mass643.37
IUPAC Name[7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-(4-tert-butylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C=C(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C37H49N5O5/c1-22(2)19-25-20-23(3)21-27(37(7,8)9)30(25)46-34(43)28-29(38-10)33(47-35(44)41-15-17-45-18-16-41)42-32(28)39-31(40-42)24-11-13-26(14-12-24)36(4,5)6/h11-14,19,23,25,27,30H,15-18,20-21H2,1-9H3,(H,39,40)
InChIKeyQIFLVXRMUSIRKY-UHFFFAOYSA-N
XLogP8.21
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.83
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-(4-tert-butylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The IUPAC name of [7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-(4-tert-butylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 20731314) is [7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-(4-tert-butylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.
What is the SMILES notation for [7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-(4-tert-butylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The canonical SMILES for [7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-(4-tert-butylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C=C(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)[nH]n2c1OC(=O)N1CCOCC1.
What is the InChIKey of [7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-(4-tert-butylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The InChIKey is QIFLVXRMUSIRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O5/c1-22(2)19-25-20-23(3)21-27(37(7,8)9)30(25)46-34(43)28-29(38-10)33(47-35(44)41-15-17-45-18-16-41)42-32(28)39-31(40-42)24-11-13-26(14-12-24)36(4,5)6/h11-14,19,23,25,27,30H,15-18,20-21H2,1-9H3,(H,39,40).
What are the key properties of [7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-(4-tert-butylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
[7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-(4-tert-butylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 643.83 g/mol, XLogP of 8.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-(4-tert-butylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 20731314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).